(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride

C11H13ClF3NO2 — CID 171207047

IUPAC(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](CC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12F3NO2.ClH/c12-11(13,14)6-8(15)7-1-2-9-10(5-7)17-4-3-16-9;/h1-2,5,8H,3-4,6,15H2;1H/t8-;/m1./s1
InChIKeyZJCYLZKGPURCQO-DDWIOCJRSA-N
MW283.68 g/mol
LogP2.83
Rot. Bonds2

About (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171207047) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171207047
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@H](CC(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H12F3NO2.ClH/c12-11(13,14)6-8(15)7-1-2-9-10(5-7)17-4-3-16-9;/h1-2,5,8H,3-4,6,15H2;1H/t8-;/m1./s1
InChIKeyZJCYLZKGPURCQO-DDWIOCJRSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutane-1,3-diamine
CID 116933523
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312431
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-diamine
CID 171226610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171207047) is (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@H](CC(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is ZJCYLZKGPURCQO-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c12-11(13,14)6-8(15)7-1-2-9-10(5-7)17-4-3-16-9;/h1-2,5,8H,3-4,6,15H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171207047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).